N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methyl-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine

• ChemBase ID: 576504
• Molecular Formular: C16H23N7
• Molecular Mass: 313.40072
• Monoisotopic Mass: 313.20149377
• SMILES: c1(nc(cc(n1)N)N(Cc1n[nH]c(c1)C1CC1)C)N1CCCC1
• Canonical SMILES: Nc1cc(nc(n1)N1CCCC1)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C16H23N7/c1-22(10-12-8-13(21-20-12)11-4-5-11)15-9-14(17)18-16(19-15)23-6-2-3-7-23/h8-9,11H,2-7,10H2,1H3,(H,20,21)(H2,17,18,19)
• InChIKey: ZKOGBZPNQMMNES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methyl-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N4-methyl-2-(pyrrolidin-1-yl)pyrimidine-4,6-diamine
• Synonyms: N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methyl-2-pyrrolidin-1-ylpyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.068525
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2313285
• LogD (pH = 7.4): 2.3540642
• Log P: 2.4438555
• Molar Refractivity: 94.5148 cm^3
• Polarizability: 33.396557 Å^3
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -3.79
• Polar Surface Area: 86.96 Å^2
• Rotatable Bonds: 5